Band Gap Tailoring of Cu2Se by Chlorine: A First Principles Study

EasyChair Preprint 2738

Abstract

The main objective of this work is the prediction of optoelectronic properties of Cl doped Cu2Se by FP-(L)APW method which is implemented in WIEN2k code. The structure is optimized by using GGA as exchange-correlation functional. TB-mBJ (Tran-Bhala modified Becke-Johnson) approximation was used for the prediction of the electronic properties of this compound and this choice is motivated by its proven success for this kind of study. The electronic properties have shown the metallic nature. The optoelectronic transitions between the valence band top and the conduction band bottom have been identified by an analysis of the real and imaginary part variations of the dielectric function.

Keyphrases: Optoelectronic properties, band structure, density functional theory

@booklet{EasyChair:2738,
  author    = {Zeesham Abbas and Iqra Iftikhar and Sikander Azam},
  title     = {Band Gap Tailoring of Cu2Se by Chlorine: A First Principles Study},
  howpublished = {EasyChair Preprint 2738},
  year      = {EasyChair, 2020}}